[Wien] parallel lapw0 crashes due to wrong case.clmsum

[ARUGA Tetsuya]

Dear WIEN users,

I encountered a trouble as described below during a k-point-parallel 
job. I
searched through the past logs of the ML but could not find a post on 
this
problem.

I would really appreciate any suggestion, comment, hint,..., anything!

(1) The trouble: At the _second_ scf cycle, lapw0 crashes. The STDOUT 
is read:

---begin copy---
  Input/Output Error 148: Invalid character

    In Procedure: main program
         At Line: 403

       Statement: Formatted READ
            Unit: 8
    Connected To: Cu7.clmsum
            Form: Formatted
          Access: Sequential
Records Read   : 7239
Records Written: 0

Current I/O Buffer:

        0    0    
0????????????????????????????????????????????????????????????
                   !


End of diagnostics
---end copy---

Actually, the case.clmsum file written in the first cycle contains 
bunches of "?" marks.

(2) The problem occurs only for particular cases but never occur in the 
other cases.
This may suggest that something is wrong in the case.struct file or in 
the other
input files which I prepared by using w2web. (I am attaching below one 
of the
case.struct files which do not run in a parallel job.) But the same 
case.struct and
input files give a successful calculation in a single (I mean, 
non-parallel) job.

(3) The problem occurs only for the parallel jobs. I therefore 
suspected that the
problem may be caused by time-out or something in NFS. But the problem 
occurs not
only in a remote job on two different NFS-networked machines but also 
in a
background job on a single shared-memory machine....

Best regards,

Tetsuya Aruga
__________________________________________________________________
  Tetsuya ARUGA, Dr.
  Department of Chemistry
  Kyoto University
  Kyoto 606-8502, Japan
  Voice +81-75-753-3977  Fax +81-75-753-4000




---begin Cu7.struct---
Cu7
P   LATTICE,NONEQUIV.ATOMS:  4 123 P4/mmm
MODE OF CALC=RELA unit=bohr
   4.855323  4.855323 50.000000 90.000000 90.000000 90.000000
ATOM  -1: X=0.50000000 Y=0.50000000 Z=0.20468442
           MULT= 2          ISPLIT=-2
       -1: X=0.50000000 Y=0.50000000 Z=0.79531558
Cu1        NPT=  781  R0=0.00010000 RMT=    2.3000   Z: 29.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.00000000 Y=0.00000000 Z=0.13796769
           MULT= 2          ISPLIT=-2
       -2: X=0.00000000 Y=0.00000000 Z=0.86203231
Cu2        NPT=  781  R0=0.00010000 RMT=    2.3000   Z: 29.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.50000000 Y=0.50000000 Z=0.06889081
           MULT= 2          ISPLIT=-2
       -3: X=0.50000000 Y=0.50000000 Z=0.93110919
Cu3        NPT=  781  R0=0.00010000 RMT=    2.3000   Z: 29.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.00000000 Y=0.00000000 Z=0.00000000
           MULT= 1          ISPLIT=-2
Cu4        NPT=  781  R0=0.00010000 RMT=    2.3000   Z: 29.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000
   16      NUMBER OF SYMMETRY OPERATIONS
  1 0 0 0.0000000
  0 1 0 0.0000000
  0 0 1 0.0000000
        1
-1 0 0 0.0000000
  0-1 0 0.0000000
  0 0 1 0.0000000
        2
  0-1 0 0.0000000
  1 0 0 0.0000000
  0 0 1 0.0000000
        3
  0 1 0 0.0000000
-1 0 0 0.0000000
  0 0 1 0.0000000
        4
-1 0 0 0.0000000
  0 1 0 0.0000000
  0 0-1 0.0000000
        5
  1 0 0 0.0000000
  0-1 0 0.0000000
  0 0-1 0.0000000
        6
  0 1 0 0.0000000
  1 0 0 0.0000000
  0 0-1 0.0000000
        7
  0-1 0 0.0000000
-1 0 0 0.0000000
  0 0-1 0.0000000
        8
-1 0 0 0.0000000
  0-1 0 0.0000000
  0 0-1 0.0000000
        9
  1 0 0 0.0000000
  0 1 0 0.0000000
  0 0-1 0.0000000
       10
  0 1 0 0.0000000
-1 0 0 0.0000000
  0 0-1 0.0000000
       11
  0-1 0 0.0000000
  1 0 0 0.0000000
  0 0-1 0.0000000
       12
  1 0 0 0.0000000
  0-1 0 0.0000000
  0 0 1 0.0000000
       13
-1 0 0 0.0000000
  0 1 0 0.0000000
  0 0 1 0.0000000
       14
  0-1 0 0.0000000
-1 0 0 0.0000000
  0 0 1 0.0000000
       15
  0 1 0 0.0000000
  1 0 0 0.0000000
  0 0 1 0.0000000
       16
---end Cu7.struct---